2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-4,5-dihydropyrimidine-5-carboxamide

C20H17ClN8O3 — CID 123173542

IUPAC2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-4,5-dihydropyrimidine-5-carboxamide
SMILESCC1=NC(Nc2nc3ccccc3o2)=NC(c2nn(C)cc2Cl)C1C(=O)Nc1ccon1
InChIInChI=1S/C20H17ClN8O3/c1-10-15(18(30)24-14-7-8-31-28-14)17(16-11(21)9-29(2)27-16)25-19(22-10)26-20-23-12-5-3-4-6-13(12)32-20/h3-9,15,17H,1-2H3,(H,23,25,26)(H,24,28,30)
InChIKeyLJLVALSZADJCBI-UHFFFAOYSA-N
MW452.86 g/mol
LogP3.44
Rot. Bonds4

About 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-4,5-dihydropyrimidine-5-carboxamide

2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-4,5-dihydropyrimidine-5-carboxamide (PubChem CID 123173542) has the molecular formula C20H17ClN8O3 and a molecular weight of 452.86 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-4,5-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-4,5-dihydropyrimidine-5-carboxamide
PubChem CID123173542
Molecular FormulaC20H17ClN8O3
Molecular Weight452.86 g/mol
Exact Mass452.11
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-4,5-dihydropyrimidine-5-carboxamide
SMILESCC1=NC(Nc2nc3ccccc3o2)=NC(c2nn(C)cc2Cl)C1C(=O)Nc1ccon1
InChIInChI=1S/C20H17ClN8O3/c1-10-15(18(30)24-14-7-8-31-28-14)17(16-11(21)9-29(2)27-16)25-19(22-10)26-20-23-12-5-3-4-6-13(12)32-20/h3-9,15,17H,1-2H3,(H,23,25,26)(H,24,28,30)
InChIKeyLJLVALSZADJCBI-UHFFFAOYSA-N
XLogP3.44
TPSA135.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.86
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-N,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide
CID 46926064
2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide
CID 46926078
2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide
CID 46926079
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide
CID 156898568
2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide
CID 156898864
2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide
CID 46926081
2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-1,4-dihydropyrimidine-5-carboxamide
CID 46926069
[N-[2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]carbamimidoyl] benzenecarboximidothioate
CID 140958063
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(4-pyrazol-1-ylphenyl)-1,4-dihydropyrimidine-5-carboxamide
CID 156898647
4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide
CID 156898989
2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
CID 71660777
2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-5-yl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
CID 46926038

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-4,5-dihydropyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-4,5-dihydropyrimidine-5-carboxamide (CID 123173542) is 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-4,5-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-4,5-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-4,5-dihydropyrimidine-5-carboxamide is CC1=NC(Nc2nc3ccccc3o2)=NC(c2nn(C)cc2Cl)C1C(=O)Nc1ccon1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-4,5-dihydropyrimidine-5-carboxamide?
The InChIKey is LJLVALSZADJCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN8O3/c1-10-15(18(30)24-14-7-8-31-28-14)17(16-11(21)9-29(2)27-16)25-19(22-10)26-20-23-12-5-3-4-6-13(12)32-20/h3-9,15,17H,1-2H3,(H,23,25,26)(H,24,28,30).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-4,5-dihydropyrimidine-5-carboxamide?
2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-4,5-dihydropyrimidine-5-carboxamide has a molecular weight of 452.86 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-4,5-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 123173542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).